ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.30	8.14	-60.36	2	8	0	114	395.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	7.8	-57.47	1	8	-1	112	394.455	5	↓ MOL2 SDF SMILES Flexibase

26396245

Analogs

13522765

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Popular Name: DNC005423 DNC005423

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP2-2-E	Dipeptidyl Peptidase II (cluster #2 Of 2), Eukaryotic	Eukaryotes	6600	0.33	Binding ≤ 10μM
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
DPP8-1-E	Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	4573	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.38	4.95	-65.32	3	7	1	109	299.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	3.53	-18.36	2	7	0	105	298.35	6	↓ MOL2 SDF SMILES Flexibase

970363

Analogs

3978047
3978049
4048240

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Popular Name: Vidarabine Vidarabine

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And 24 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	62	0.53	Binding ≤ 10μM
Z102131-1-O	Vaccinia Virus Copenhagen (cluster #1 Of 1), Other	Other	2000	0.42	Functional ≤ 10μM
Z50599-1-O	Cowpox Virus (cluster #1 Of 1), Other	Other	1400	0.43	Functional ≤ 10μM
Z50600-1-O	Vaccinia Virus (cluster #1 Of 2), Other	Other	8300	0.37	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.85	-5.28	-13.98	5	9	0	140	267.245	2	↓ MOL2 SDF SMILES Flexibase

1489478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sitagliptin Sitagliptin

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Vendors

And 41 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	69	0.36	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	7.46	-56.1	3	6	1	79	408.326	5	↓ MOL2 SDF SMILES Flexibase

8765

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	320	0.43	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.68	-0.91	-51.93	3	6	1	85	291.327	6	↓ MOL2 SDF SMILES Flexibase

5764214

Analogs

5764197

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Popular Name: DNC006309 DNC006309

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	2300	0.53	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	-1.35	-38	3	1	1	27	218.707	2	↓ MOL2 SDF SMILES Flexibase

14958767

Analogs

60248482

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Vendors

Ryan Scientific BB
- 048-06582
Tractus
- TRA0164470

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	1600	0.39	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	7.41	-52.94	3	3	1	48	301.797	2	↓ MOL2 SDF SMILES Flexibase

6716417

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

American Custom Chemicals Corp.
- CCH0012969
Chembo Pharma
- KB-75374

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	13	0.41	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2000	0.30	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	-1.38	-69.61	3	6	1	89	360.441	3	↓ MOL2 SDF SMILES Flexibase

44054

Analogs

633239
633258
4170268

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Vendors

And 14 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	3900	0.30	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.36	7.62	-58.81	3	8	1	93	341.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	6.33	-8.6	2	8	0	88	340.387	3	↓ MOL2 SDF SMILES Flexibase

3839141

Analogs

4949939
8775163
21313998
633258

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Vendors

And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	2800	0.30	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.38	-3.16	-58.51	2	8	1	81	355.422	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.67	-2.89	-117.73	3	8	2	84	356.43	2	↓ MOL2 SDF SMILES Flexibase

3820029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Linagliptin Linagliptin

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Vendors

And 11 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	295	0.26	Binding ≤ 10μM
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	-4.84	-63.65	3	10	1	118	473.561	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.80	-3.99	-111.29	4	10	2	121	474.569	3	↓ MOL2 SDF SMILES Flexibase

13522765

Analogs

26396245

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Vendors

Tractus
- TRA0044369

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	1170	0.38	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.38	4.95	-65.34	3	7	1	109	299.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	3.54	-19.08	2	7	0	105	298.35	6	↓ MOL2 SDF SMILES Flexibase

40845866

Analogs

43459303
43459304
43459305
43459306
43459307

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Vendors

Enamine BB Make on Demand
- BBV-42982385

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	1300	0.46	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.30	7.76	-49.69	3	1	1	28	313.165	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	7.46	-3.7	2	1	0	26	312.157	3	↓ MOL2 SDF SMILES Flexibase

38358483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: R1579 R1579

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Vendors

American Custom Chemicals Corp.
- API0013844

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.42	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	4.59	-58.6	3	6	1	70	378.468	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	6.47	-45.34	3	6	1	69	378.468	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	6.75	-130.17	4	6	2	71	379.476	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = DPP4-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'DPP4-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=DPP4-1-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "DPP4-1-E",        
        "target.type": "B10"        

    });
</script>